6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

C24H20ClN9O3S — CID 167318637

IUPAC6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@@H]2CN(c3ncc4ncnc(Nc5ccc(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C[C@@H]21
InChIInChI=1S/C24H20ClN9O3S/c25-17-7-15(1-2-19(17)37-16-3-5-34-21(8-16)28-13-30-34)31-23-22-18(27-12-29-23)9-26-24(32-22)33-10-14-4-6-38(35,36)20(14)11-33/h1-3,5,7-9,12-14,20H,4,6,10-11H2,(H,27,29,31)/t14-,20+/m1/s1
InChIKeyAUUOXZMNGUOKHL-VLIAUNLRSA-N
MW550.00 g/mol
LogP3.28
Rot. Bonds5

About 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318637) has the molecular formula C24H20ClN9O3S and a molecular weight of 550.00 g/mol. Its IUPAC name is 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318637
Molecular FormulaC24H20ClN9O3S
Molecular Weight550.00 g/mol
Exact Mass549.11
IUPAC Name6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESO=S1(=O)CC[C@@H]2CN(c3ncc4ncnc(Nc5ccc(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C[C@@H]21
InChIInChI=1S/C24H20ClN9O3S/c25-17-7-15(1-2-19(17)37-16-3-5-34-21(8-16)28-13-30-34)31-23-22-18(27-12-29-23)9-26-24(32-22)33-10-14-4-6-38(35,36)20(14)11-33/h1-3,5,7-9,12-14,20H,4,6,10-11H2,(H,27,29,31)/t14-,20+/m1/s1
InChIKeyAUUOXZMNGUOKHL-VLIAUNLRSA-N
XLogP3.28
TPSA140.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318637) is 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is O=S1(=O)CC[C@@H]2CN(c3ncc4ncnc(Nc5ccc(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C[C@@H]21.
What is the InChIKey of 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is AUUOXZMNGUOKHL-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H20ClN9O3S/c25-17-7-15(1-2-19(17)37-16-3-5-34-21(8-16)28-13-30-34)31-23-22-18(27-12-29-23)9-26-24(32-22)33-10-14-4-6-38(35,36)20(14)11-33/h1-3,5,7-9,12-14,20H,4,6,10-11H2,(H,27,29,31)/t14-,20+/m1/s1.
What are the key properties of 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 550.00 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aR)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).